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U3AsS3

Alexandria ALEX

Alex-ID: agm003548830 · Space group: R-3 (#148)

Basic Information

Formula
U3AsS3
Alex-ID
agm003548830
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
322.57
ų
Cell a
8.2568
Å
Cell b
8.2568
Å
Cell c
7.2509
Å
α angle
55.29
°
β angle
55.29
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3AsS3
U
6.00 · 42.9%
As
2.00 · 14.3%
S
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1188
eV/atom
Formation energy
-1.4412
eV/atom
Corrected total energy
-121.9702
eV
Raw total energy
-117.9894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.8602
Total magnetisation
16.6258
μB

Additional Information

Prototype ID

AB3C3_300_spg148

Decomposition

U2S3 U3As4 US

Computed at

2022-04-04 10:14:59.881980

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003548830).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003548830
data_agm003548830
_cell_length_a     8.25676
_cell_length_b     8.25676
_cell_length_c     7.25086
_cell_angle_alpha  55.29409
_cell_angle_beta   55.29409
_cell_angle_gamma  60.00000
_cell_volume       322.56957
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  U1 U 0.29264 0.54899 0.23284 1.00000
  U2 U 0.92552 0.29264 0.23284 1.00000
  U3 U 0.54899 0.92552 0.23284 1.00000
  U4 U 0.45101 0.07448 0.76716 1.00000
  U5 U 0.07448 0.70736 0.76716 1.00000
  U6 U 0.70736 0.45101 0.76716 1.00000
  As1 As 0.33335 0.33335 0.99994 1.00000
  As2 As 0.66665 0.66665 0.00006 1.00000
  S1 S 0.36697 0.80949 0.72949 1.00000
  S2 S 0.80949 0.09405 0.72949 1.00000
  S3 S 0.09405 0.36697 0.72949 1.00000
  S4 S 0.90595 0.63303 0.27051 1.00000
  S5 S 0.19051 0.90595 0.27051 1.00000
  S6 S 0.63303 0.19051 0.27051 1.00000
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